N,N-dimethyl-3-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}propane-1-sulfonamide

• ChemBase ID: 704530
• Molecular Formular: C15H30N4O3S
• Molecular Mass: 346.4887
• Monoisotopic Mass: 346.20386184
• SMILES: S(=O)(=O)(N(C)C)CCCN1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCCS(=O)(=O)N(C)C)CCN2C
• InChI: InChI=1S/C15H30N4O3S/c1-17(2)23(21,22)12-4-9-19-11-10-18(3)15(13-19)6-5-14(20)16-8-7-15/h4-13H2,1-3H3,(H,16,20)
• InChIKey: RMBLLGQQIUFBRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-3-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}propane-1-sulfonamide
• IUPAC Traditional name: N,N-dimethyl-3-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}propane-1-sulfonamide
• Synonyms: N,N-dimethyl-3-(1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl)-1-propanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.305424
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.992007
• LogD (pH = 7.4): -3.4767344
• Log P: -1.717623
• Molar Refractivity: 91.6328 cm^3
• Polarizability: 36.506 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.17
• LOG S: -2.04
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 4